CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191248 (2533546)

Formula C₂₂H₁₉FN₆O₂S

MW 450.49

InChIKey POJYUZLCAIIZLI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.2025

PSA 122.34

MR 120.48

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.55902

PM7_Total_Energy_ev -5306.44696

PM7_Electronic_Energy_ev -45618.99797

PM7_Dipole_Debye 9.75135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 409.63

PM7_COSMO_Volue_cubic_ang 519.82

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.943834748083242

OPENEYE_Name 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-~{N}-[4-(4-fluorophenyl)pyrimidin-2-yl]acetamide

SMILES c1cc(ccc1c2nnc(o2)SCC(=O)Nc3nccc(n3)c4ccc(cc4)F)N(C)C

Canonical_SMILES O=C(Nc1nccc(n1)c1ccc(cc1)F)CSc1nnc(o1)c1ccc(cc1)N(C)C

InChI 1/C22H19FN6O2S/c1-29(2)17-9-5-15(6-10-17)20-27-28-22(31-20)32-13-19(30)26-21-24-12-11-18(25-21)14-3-7-16(23)8-4-14/h3-12H,13H2,1-2H3,(H,24,25,26,30)/f/h26H

InChI_3D 1S/C22H19FN6O2S/c1-29(2)17-9-5-15(6-10-17)20-27-28-22(31-20)32-13-19(30)26-21-24-12-11-18(25-21)14-3-7-16(23)8-4-14/h3-12H,13H2,1-2H3,(H,24,25,26,30)

AuxInfo 1/1/N:20,21,3,4,1,2,7,8,5,6,9,10,22,11,12,14,13,15,19,16,17,18,31,23,24,27,25,26,28,29,30,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s3d4;s1d2;s5d6;s7d8;s9s11;s12;;;;;;s19;s10d17;d15s17;d16;d18s25;s17s19;s13s20s21;d19;s16s18;s14;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s27;/rC:6.4301,6.7367,0;5.0276,7.7581,0;1.7349,-1.9951,0;-.0001,-1.9951,0;7.0218,7.5493,0;5.6193,8.5707,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;6.6194,8.4704,0;.8674,-3.508,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;8.2025,9.1732,0;6.8023,10.1928,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;3.8458,6.0369,0;3.5339,5.0852,0;2.6023,1.5026,0;7.2081,9.2788,0;1.7406,3.0051,0;5.1558,5.0808,0;.8674,-4.508,0;4.3401,3.4976,0;6.6323,6.2795,0;4.5303,7.8101,0;2.1675,-1.7445,0;-.4328,-1.7445,0;7.5189,7.4951,0;5.4151,9.027,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;7.2593,10.3957,0;6.3453,9.9899,0;6.5995,10.6498,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;

Duplicates CHEMBL5191248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191248.sdf

Formula	C₂₂H₁₉FN₆O₂S
MW	450.49
InChIKey	POJYUZLCAIIZLI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.2025
PSA	122.34
MR	120.48
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.55902
PM7_Total_Energy_ev	-5306.44696
PM7_Electronic_Energy_ev	-45618.99797
PM7_Dipole_Debye	9.75135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	409.63
PM7_COSMO_Volue_cubic_ang	519.82
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.943834748083242
OPENEYE_Name	2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-~{N}-[4-(4-fluorophenyl)pyrimidin-2-yl]acetamide
SMILES	c1cc(ccc1c2nnc(o2)SCC(=O)Nc3nccc(n3)c4ccc(cc4)F)N(C)C
Canonical_SMILES	O=C(Nc1nccc(n1)c1ccc(cc1)F)CSc1nnc(o1)c1ccc(cc1)N(C)C
InChI	1/C22H19FN6O2S/c1-29(2)17-9-5-15(6-10-17)20-27-28-22(31-20)32-13-19(30)26-21-24-12-11-18(25-21)14-3-7-16(23)8-4-14/h3-12H,13H2,1-2H3,(H,24,25,26,30)/f/h26H
InChI_3D	1S/C22H19FN6O2S/c1-29(2)17-9-5-15(6-10-17)20-27-28-22(31-20)32-13-19(30)26-21-24-12-11-18(25-21)14-3-7-16(23)8-4-14/h3-12H,13H2,1-2H3,(H,24,25,26,30)
AuxInfo	1/1/N:20,21,3,4,1,2,7,8,5,6,9,10,22,11,12,14,13,15,19,16,17,18,31,23,24,27,25,26,28,29,30,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s3d4;s1d2;s5d6;s7d8;s9s11;s12;;;;;;s19;s10d17;d15s17;d16;d18s25;s17s19;s13s20s21;d19;s16s18;s14;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s27;/rC:6.4301,6.7367,0;5.0276,7.7581,0;1.7349,-1.9951,0;-.0001,-1.9951,0;7.0218,7.5493,0;5.6193,8.5707,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;6.6194,8.4704,0;.8674,-3.508,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;8.2025,9.1732,0;6.8023,10.1928,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;3.8458,6.0369,0;3.5339,5.0852,0;2.6023,1.5026,0;7.2081,9.2788,0;1.7406,3.0051,0;5.1558,5.0808,0;.8674,-4.508,0;4.3401,3.4976,0;6.6323,6.2795,0;4.5303,7.8101,0;2.1675,-1.7445,0;-.4328,-1.7445,0;7.5189,7.4951,0;5.4151,9.027,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;7.2593,10.3957,0;6.3453,9.9899,0;6.5995,10.6498,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;
Duplicates	CHEMBL5191248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191248.sdf